[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate

C23H15N3O5 — CID 23764902

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N3O5/c27-22(16-9-11-18(12-10-16)26(29)30)14-31-23(28)17-7-5-15(6-8-17)21-13-24-19-3-1-2-4-20(19)25-21/h1-13H,14H2
InChIKeySCXOPBAFDVTGBL-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.24
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate

[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate (PubChem CID 23764902) has the molecular formula C23H15N3O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
PubChem CID23764902
Molecular FormulaC23H15N3O5
Molecular Weight413.39 g/mol
Exact Mass413.10
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N3O5/c27-22(16-9-11-18(12-10-16)26(29)30)14-31-23(28)17-7-5-15(6-8-17)21-13-24-19-3-1-2-4-20(19)25-21/h1-13H,14H2
InChIKeySCXOPBAFDVTGBL-UHFFFAOYSA-N
XLogP4.24
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866
methyl 3-nitro-5-quinoxalin-2-ylbenzoate
CID 140893610
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
CID 126183191
(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate
CID 2831660
(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
CID 1115480
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate (CID 23764902) is [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate is O=C(COC(=O)c1ccc(-c2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate?
The InChIKey is SCXOPBAFDVTGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5/c27-22(16-9-11-18(12-10-16)26(29)30)14-31-23(28)17-7-5-15(6-8-17)21-13-24-19-3-1-2-4-20(19)25-21/h1-13H,14H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate has a molecular weight of 413.39 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate is sourced from PubChem (CID 23764902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).